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NaPd5Pb7

Alexandria ALEX

Alex-ID: agm003679989 · Space group: Imm2 (#44)

Basic Information

Formula
NaPd5Pb7
Alex-ID
agm003679989
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
304.31
ų
Cell a
5.8958
Å
Cell b
7.7669
Å
Cell c
7.7669
Å
α angle
80.31
°
β angle
67.69
°
γ angle
67.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPd5Pb7
Na
1.00 · 7.7%
Pd
5.00 · 38.5%
Pb
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.1764
eV/atom
Corrected total energy
-55.5342
eV
Raw total energy
-55.5342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

NaPdPb2 PdPb PdPb2

Computed at

2022-04-10 07:24:14.442337

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003679989).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003679989
data_agm003679989
_cell_length_a     5.89583
_cell_length_b     7.76692
_cell_length_c     7.76692
_cell_angle_alpha  80.31471
_cell_angle_beta   67.69434
_cell_angle_gamma  67.69434
_cell_volume       304.30857
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.94722 0.05278 0.05278 1.00000
  Pd1 Pd 0.51340 0.99619 0.47923 1.00000
  Pd2 Pd 0.01117 0.99619 0.47923 1.00000
  Pd3 Pd 0.51340 0.47923 0.99619 1.00000
  Pd4 Pd 0.01117 0.47923 0.99619 1.00000
  Pd5 Pd 0.75813 0.74187 0.74187 1.00000
  Pb1 Pb 0.62301 0.37699 0.37699 1.00000
  Pb2 Pb 0.29742 0.70258 0.70258 1.00000
  Pb3 Pb 0.99069 0.34026 0.67837 1.00000
  Pb4 Pb 0.99069 0.67837 0.34026 1.00000
  Pb5 Pb 0.27273 0.22727 0.22727 1.00000
  Pb6 Pb 0.53548 0.78971 0.13932 1.00000
  Pb7 Pb 0.53548 0.13932 0.78971 1.00000
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